Machine learning has been pervasively touching many fields of science. Chemistry and materials science are no exception. While machine learning has been making a great impact, it is still not reaching its full potential or maturity. In this perspective, we first outline current applications across a diversity of problems in chemistry. Then, we discuss how machine learning researchers view and approach problems in the field. Finally, we provide our considerations for maximizing impact when researching machine learning for chemistry.
翻译:机器学习已广泛渗透众多科学领域,化学与材料科学亦不例外。尽管机器学习已产生重大影响,但其潜力与成熟度尚未完全释放。本文首先概述当前机器学习在化学各类问题中的应用现状,继而探讨机器学习研究者如何审视并解决该领域的问题。最后,我们为开展化学领域的机器学习研究提出了实现最大影响力的思考路径。